| General Information | |
|---|---|
| ZINC ID | ZINC000013642254 |
| Molecular Weight (Da) | 500 |
| SMILES | O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1Cc1ccccc1 |
| Molecular Formula | C22Br2N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.736 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.586 |
| Activity (Ki) in nM | 3467.37 |
| Polar Surface Area (PSA) | 49.41 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | - |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.16561138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.09 |
| Ilogp | 3.67 |
| Xlogp3 | 5.16 |
| Wlogp | 4.19 |
| Mlogp | 4.59 |
| Silicos-it log p | 5.08 |
| Consensus log p | 4.54 |
| Esol log s | -6.4 |
| Esol solubility (mg/ml) | 0.000197 |
| Esol solubility (mol/l) | 0.00000039 |
| Esol class | Poorly sol |
| Ali log s | -5.94 |
| Ali solubility (mg/ml) | 0.00057 |
| Ali solubility (mol/l) | 0.00000114 |
| Ali class | Moderately |
| Silicos-it logsw | -9.35 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 4.51E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.511 |
| Logd | 4.429 |
| Logp | 5.368 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.89% |
| Vdss | 0.417 |
| Fu | 1.71% |
| Cyp1a2-inh | 0.233 |
| Cyp1a2-sub | 0.688 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.94 |
| Cl | 0.801 |
| T12 | 0.042 |
| H-ht | 0.053 |
| Dili | 0.98 |
| Roa | 0.283 |
| Fdamdd | 0.042 |
| Skinsen | 0.329 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.009 |
| Bcf | 0.946 |
| Igc50 | 4.213 |
| Lc50 | 5.378 |
| Lc50dm | 5.132 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.622 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.421 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.536 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.896 |
| Sr-p53 | 0.632 |
| Vol | 403.982 |
| Dense | 1.233 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.501 |
| Synth | 2.223 |
| Fsp3 | 0.091 |
| Mce-18 | 47.917 |
| Natural product-likeness | -0.937 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |